3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
Identification
- Generic Name
- 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
- DrugBank Accession Number
- DB07359
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide (DB07359)
- Weight
- Average: 458.555
Monoisotopic: 458.045349407 - Chemical Formula
- C19H15FN6OS3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlucokinase Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
- Kingdom
- Organic compounds
- Super Class
- Organosulfur compounds
- Class
- Thioethers
- Sub Class
- Aryl thioethers
- Direct Parent
- Diarylthioethers
- Alternative Parents
- Pyridinecarboxamides / Thiophenol ethers / 2-heteroaryl carboxamides / 2,4-disubstituted thiazoles / Fluorobenzenes / Vinylogous thioesters / Aryl fluorides / Triazoles / Heteroaromatic compounds / Secondary carboxylic acid amides show 8 more
- Substituents
- 1,2,4-triazole / 2,4-disubstituted 1,3-thiazole / 2-heteroaryl carboxamide / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid / Carboxamide group show 24 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SJTQKYKXCYVFHX-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)
- IUPAC Name
- 3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
- SMILES
- CN1C=NN=C1SC1=NC(C(=O)NC2=NC(C)=CS2)=C(SC2=CC=C(F)C=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10411846
- PubChem Substance
- 99443830
- ChemSpider
- 8587282
- BindingDB
- 50294464
- ChEMBL
- CHEMBL551043
- ZINC
- ZINC000038801660
- PDBe Ligand
- AJI
- PDB Entries
- 3a0i
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0219 mg/mL ALOGPS logP 3.76 ALOGPS logP 4.65 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 9.95 Chemaxon pKa (Strongest Basic) 1.53 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 85.59 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 121.77 m3·mol-1 Chemaxon Polarizability 45.44 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9335 Blood Brain Barrier + 0.8932 Caco-2 permeable + 0.5314 P-glycoprotein substrate Non-substrate 0.7686 P-glycoprotein inhibitor I Non-inhibitor 0.5314 P-glycoprotein inhibitor II Non-inhibitor 0.7244 Renal organic cation transporter Non-inhibitor 0.7916 CYP450 2C9 substrate Non-substrate 0.8151 CYP450 2D6 substrate Non-substrate 0.8354 CYP450 3A4 substrate Substrate 0.5196 CYP450 1A2 substrate Inhibitor 0.7442 CYP450 2C9 inhibitor Inhibitor 0.7782 CYP450 2D6 inhibitor Non-inhibitor 0.8676 CYP450 2C19 inhibitor Inhibitor 0.6115 CYP450 3A4 inhibitor Inhibitor 0.7552 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9393 Ames test Non AMES toxic 0.5461 Carcinogenicity Non-carcinogens 0.8313 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4754 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9769 hERG inhibition (predictor II) Non-inhibitor 0.5231
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Glucose binding
- Specific Function
- Catalyzes the initial step in utilization of glucose by the beta-cell and liver at physiological glucose concentration. Glucokinase has a high Km for glucose, and so it is effective only when gluco...
- Gene Name
- GCK
- Uniprot ID
- P35557
- Uniprot Name
- Glucokinase
- Molecular Weight
- 52191.07 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52